4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid

C18H19NO5 — CID 3007744

IUPAC4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid
SMILESCn1cc(C(=O)CCCCOc2ccc(C(=O)O)cc2)cc1C=O
InChIInChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23)
InChIKeyMIXWACFJHDRZCG-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.97
Rot. Bonds9

About 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid

4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid (PubChem CID 3007744) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid.

Molecular Properties

Compound Name4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid
PubChem CID3007744
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid
SMILESCn1cc(C(=O)CCCCOc2ccc(C(=O)O)cc2)cc1C=O
InChIInChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23)
InChIKeyMIXWACFJHDRZCG-UHFFFAOYSA-N
XLogP2.97
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid?
The IUPAC name of 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid (CID 3007744) is 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid.
What is the SMILES notation for 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid?
The canonical SMILES for 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid is Cn1cc(C(=O)CCCCOc2ccc(C(=O)O)cc2)cc1C=O.
What is the InChIKey of 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid?
The InChIKey is MIXWACFJHDRZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23).
What are the key properties of 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid?
4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid is sourced from PubChem (CID 3007744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).